(6S)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-4-ium-2-one

Systemtic Name: (6S)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-4-ium-2-one Openeye Name: (6S)-6-benzyloxy-1-isobutyl-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-4-ium-2-one CAS Name: (6S)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-4-ium-2-one IUPAC Name: (6S)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-4-ium-2-one Traditional Name: (6S)-6-benzoxy-1-isobutyl-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-4-ium-2-one Formula: C20H29N4O2+ MolecularWeight: 357.46986

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC(C[NH+](CC1=O)CC2=CC=NN2)OCC3=CC=CC=C3

Isomeric SMILES

CC(C)CN1C[C@@H](C[NH+](CC1=O)CC2=CC=NN2)OCC3=CC=CC=C3

InChI

InChI=1S/C20H28N4O2/c1-16(2)10-24-13-19(26-15-17-6-4-3-5-7-17)12-23(14-20(24)25)11-18-8-9-21-22-18/h3-9,16,19H,10-15H2,1-2H3,(H,21,22)/p+1/t19-/m1/s1